15-{3-[(diaminomethylidene)amino]propyl}-18-(6-methoxy-3,5-dimethyl-7-phenylhepta-1,3-dien-1-yl)-1,5,12,19-tetramethyl-2-methylidene-8-(2-methylpropyl)-3,6,9,13,16,20,25-heptaoxo-1,4,7,10,14,17,21-heptaazacyclopentacosane-11,22-dicarboxylic acid

• ChemBase编号: 130477
• 分子式: C49H74N10O12
• 平均质量: 995.17166
• 单一同位素质量: 994.54876786
• SMILES: CC1C(NC(=O)C(NC(=O)C(C(NC(=O)C(NC(=O)C(NC(=O)C(=C)N(C(=O)CCC(NC1=O)C(=O)O)C)C)CC(C)C)C(=O)O)C)CCCN=C(N)N)/C=C/C(=C/C(C)C(Cc1ccccc1)OC)/C
• Canonical SMILES: COC(C(/C=C(/C=C/C1NC(=O)C(CCCN=C(N)N)NC(=O)C(C)C(NC(=O)C(CC(C)C)NC(=O)C(NC(=O)C(=C)N(C(=O)CCC(NC(=O)C1C)C(=O)O)C)C)C(=O)O)\C)C)Cc1ccccc1
• InChI: InChI=1S/C49H74N10O12/c1-26(2)23-37-46(66)58-40(48(69)70)30(6)42(62)55-35(17-14-22-52-49(50)51)45(65)54-34(19-18-27(3)24-28(4)38(71-10)25-33-15-12-11-13-16-33)29(5)41(61)56-36(47(67)68)20-21-39(60)59(9)32(8)44(64)53-31(7)43(63)57-37/h11-13,15-16,18-19,24,26,28-31,34-38,40H,8,14,17,20-23,25H2,1-7,9-10H3,(H,53,64)(H,54,65)(H,55,62)(H,56,61)(H,57,63)(H,58,66)(H,67,68)(H,69,70)(H4,50,51,52)
• InChIKey: ZYZCGGRZINLQBL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 15-{3-[(diaminomethylidene)amino]propyl}-18-(6-methoxy-3,5-dimethyl-7-phenylhepta-1,3-dien-1-yl)-1,5,12,19-tetramethyl-2-methylidene-8-(2-methylpropyl)-3,6,9,13,16,20,25-heptaoxo-1,4,7,10,14,17,21-heptaazacyclopentacosane-11,22-dicarboxylic acid
• IUPAC传统名: 15-{3-[(diaminomethylidene)amino]propyl}-18-(6-methoxy-3,5-dimethyl-7-phenylhepta-1,3-dien-1-yl)-1,5,12,19-tetramethyl-2-methylidene-8-(2-methylpropyl)-3,6,9,13,16,20,25-heptaoxo-1,4,7,10,14,17,21-heptaazacyclopentacosane-11,22-dicarboxylic acid
• 别名: 5-L-Arginine-microcystin LA; Microcystin-LR

登记号

• CAS号: 101043-37-2
• PubChem SID: 162224756
• PubChem CID: 5870470
• CHEBI ID: 6925
• CHEMBL: 444092
• Chemspider ID: 4941647
• 维基百科标题: Microcystin-LR

理论计算性质

• Acid pKa: 3.1110392
• 质子受体: 15
• 质子供体: 10
• LogD (pH = 5.5): -2.9004045
• LogD (pH = 7.4): -4.426345
• Log P: -1.4424331
• 摩尔折射率: 263.2817 cm^3
• 极化性: 101.35418 Å^3
• 极化表面积: 343.14 Å^2
• 可自由旋转的化学键: 15
• 里宾斯基五规则: false

分子性质

理化性质

• 外观: White solid
• 密度: 1.299
• 分配系数: -1.44

安全信息

• 危险公开号: R26/27/28, R36/37/38, R43
• 安全公开号: S26, S36/37/39, S45
• 半数致死量: 5mg/kg

药理学性质

• 给药途径: Oral ingestion